Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase. - Peter L. Cummins; Jill E. Gready (J. Comput. Aided Mol. Des., 1993)

Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1994)

Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1996)

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1997)

Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1998)

Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 1999)

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis. - Stephen J. Titmuss; Peter L. Cummins; Alistair P. Rendell; Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Chem., 2002)

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase. - Hernán Alonso; Malcolm B. Gillies; Peter L. Cummins; Andrey A. Bliznyuk; Jill E. Gready (J. Comput. Aided Mol. Des., 2005)

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation. - Peter L. Cummins; Jill E. Gready (J. Comput. Chem., 2005)

Revised mechanism of carboxylation of ribulose-1, 5-biphosphate by rubisco from large scale quantum chemical calculations. - Peter L. Cummins; Babu Kannappan; Jill E. Gready (J. Comput. Chem., 2018)